3R1B
Open crystal structure of cytochrome P450 2B4 covalently bound to the mechanism-based inactivator tert-butylphenylacetylene
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-05-22 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 193.924, 153.691, 129.665 |
| Unit cell angles | 90.00, 122.22, 90.00 |
Refinement procedure
| Resolution | 53.430 - 3.000 |
| R-factor | 0.244 |
| Rwork | 0.242 |
| R-free | 0.28800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1suo |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.351 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.9) |
| Phasing software | PHASER (2.1.4) |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 112.161 | 53.432 | 3.160 |
| High resolution limit [Å] | 3.000 | 9.490 | 3.000 |
| Rmerge | 0.092 | 0.063 | 0.586 |
| Number of reflections | 63932 | ||
| <I/σ(I)> | 7.5 | 8.7 | 1.3 |
| Completeness [%] | 99.4 | 97.1 | 99.9 |
| Redundancy | 3.2 | 3.1 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 0.1 M HEPES, 12% (w/v) PEG 3350, pH 7.5, vapor diffusion, sitting drop, temperature 291K |
